0476-0089 Screening compound: 3,5-dichloro-N~1~-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-phenylbenzamide

0476-0089 Screening compound: 3,5-dichloro-N~1~-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-phenylbenzamide
0476-0089 Screening compound: 3,5-dichloro-N~1~-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-phenylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0476-0089
3,5-dichloro-N~1~-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-phenylbenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0476-0089

Molecular Formula

C27H18Cl2N2O3 (C27 H18 Cl2 N2 O3)

Compound Name

3,5-dichloro-N~1~-{2-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-phenylbenzamide

IUPAC name

35-dichloro-N-(2-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-3-yl}ethyl)-N-phenylbenzamide

SMILES

O=C(c1cc(Cl)cc(Cl)c1)N(CCN(C(c1c2c3cccc2ccc1)=O)C3=O)c1ccccc1

InChI

InChI=1S/C27H18Cl2N2O3/c28-19-14-18(15-20(29)16-19)25(32)30(21-8-2-1-3-9-21)12-13-31-26(33)22-10-4-6-17-7-5-11-23(24(17)22)27(31)34/h1-11,14-16H,12-13H2

InChI Key

QZOZICSXUDPSBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00805281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.202

Distribution Coefficient, logD

6.202

Water Solubility, LogSw

-6.60

Polar Surface Area

44.433

Acid Dissociation Constant (pKa)

26.90

Base Dissociation Constant (pKb)

-5.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

0476-0089 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 0476-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0476-0089?
Check Price and Availability of 0476-0089, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0476-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0476-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0476-0089
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 0476-0089 available by request